ChemSpider 2D Image | (2E,4E)-N-(5',6-Dihydroxy-3'H-spiro[4,8-dioxatricyclo[5.1.0.0~3,5~]octane-2,2'-furan]-4'-yl)-4,6-dimethyl-2,4-dodecadienamide | C23H33NO6

(2E,4E)-N-(5',6-Dihydroxy-3'H-spiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,2'-furan]-4'-yl)-4,6-dimethyl-2,4-dodecadienamide

  • Molecular FormulaC23H33NO6
  • Average mass419.511 Da
  • Monoisotopic mass419.230774 Da
  • ChemSpider ID4943882

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E,4E)-N-(5',6-Dihydroxy-3'H-spiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,2'-furan]-4'-yl)-4,6-dimethyl-2,4-dodecadienamide [ACD/IUPAC Name]
2,4-Dodecadienamide, N-(5',6-dihydroxyspiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,2'(3'H)-furan]-4'-yl)-4,6-dimethyl-, (2E,4E)- [ACD/Index Name]
145147-04-2 [RN]
2,4-Dodecadienamide, N-(dihydro-5',6-dihydroxyspiro(4,8-dioxatricyclo(5.1.0.03,5)octane-2,2'(3'H)-furan)-4'-yl)-4,6-dimethyl-
Aranorosinol A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 638.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.1±6.0 kJ/mol
Flash Point: 340.0±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 111.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.60
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 848.57
ACD/KOC (pH 5.5): 4344.54
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 842.84
ACD/KOC (pH 7.4): 4315.20
Polar Surface Area: 104 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 331.9±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-016  (Modified Grain method)
    Subcooled liquid VP: 6.09E-014 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.038
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1880.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Diepoxides
       Vinyl/Allyl Ethers
       Acrylamides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.984E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -15.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0421
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5980  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7932  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2832
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3079
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.12E-012 Pa (6.09E-014 mm Hg)
  Log Koa (Koawin est  ): 19.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.69E+005 
       Octanol/air (Koa) model:  7.55E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.8565 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.702 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    39.910000 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     41.349 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.767E-001  L/mol-sec
  Ka Half-Life at pH 7:       1.243  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.055 (BCF = 113.5)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.971E+014  hours   (1.655E+013 days)
    Half-Life from Model Lake : 4.332E+015  hours   (1.805E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000551        0.462        1000       
   Water     11.7            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.02            8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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